LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.016 seconds Initial system volume: 43665.9614516893 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.8994 3200.8994 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3008 -2026.3008 Loop time of 81.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.739 hours/ns, 12.216 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.576 | 81.576 | 81.576 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059937 | 0.059937 | 0.059937 | 0.0 | 0.07 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.20412 | 0.20412 | 0.20412 | 0.0 | 0.25 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3008 -2026.3008 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7767 1072.7767 Loop time of 85.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.862 hours/ns, 11.641 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.602 | 85.602 | 85.602 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039305 | 0.039305 | 0.039305 | 0.0 | 0.05 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.28 Other | | 0.01955 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314176.0 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66414 -887.66414 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13201 523.13201 Loop time of 86.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.104 hours/ns, 11.524 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.517 | 86.517 | 86.517 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059884 | 0.059884 | 0.059884 | 0.0 | 0.07 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.17812 | 0.17812 | 0.17812 | 0.0 | 0.21 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264.0 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13201 523.13201 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1274 514.1274 Loop time of 84.8449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.568 hours/ns, 11.786 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.552 | 84.552 | 84.552 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.05 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.23361 | 0.23361 | 0.23361 | 0.0 | 0.28 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314394.0 ave 314394 max 314394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314394 Ave neighs/atom = 78.598500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1274 514.1274 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.890837 24.890837 Loop time of 85.7585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.822 hours/ns, 11.661 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.45 | 85.45 | 85.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.12 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.18801 | 0.18801 | 0.18801 | 0.0 | 0.22 Other | | 0.0197 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314146.0 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.536500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186923810889, Press = -457.136201825442 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.890837 24.890837 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0239 -1803.0239 Loop time of 84.2083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.391 hours/ns, 11.875 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.91 | 83.91 | 83.91 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060453 | 0.060453 | 0.060453 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.21806 | 0.21806 | 0.21806 | 0.0 | 0.26 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314320.0 ave 314320 max 314320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314320 Ave neighs/atom = 78.580000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656444664, Press = -17.2364874525336 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0239 -1803.0239 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.99765 565.99765 Loop time of 84.8854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.579 hours/ns, 11.781 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.658 | 84.658 | 84.658 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040191 | 0.040191 | 0.040191 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.20 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382304788, Press = 29.8156574421801 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.99765 565.99765 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 Loop time of 83.75 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.264 hours/ns, 11.940 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.436 | 83.436 | 83.436 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040533 | 0.040533 | 0.040533 | 0.0 | 0.05 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.28 Other | | 0.03987 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314246.0 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.561500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926839410221, Press = -9.08733232838282 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 Loop time of 86.3009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.972 hours/ns, 11.587 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.993 | 85.993 | 85.993 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059747 | 0.059747 | 0.059747 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.22794 | 0.22794 | 0.22794 | 0.0 | 0.26 Other | | 0.01974 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314310.0 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.577500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605832439787, Press = -14.2747670837515 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 Loop time of 86.0818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.912 hours/ns, 11.617 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.814 | 85.814 | 85.814 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06009 | 0.06009 | 0.06009 | 0.0 | 0.07 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.18785 | 0.18785 | 0.18785 | 0.0 | 0.22 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314172.0 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757071773797, Press = -3.6914128200628 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21121 329.21121 44188.626 44188.626 59.218249 59.218249 Loop time of 83.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.302 hours/ns, 11.921 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.574 | 83.574 | 83.574 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064963 | 0.064963 | 0.064963 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20859 | 0.20859 | 0.20859 | 0.0 | 0.25 Other | | 0.03985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314192.0 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00010964985, Press = -1.13019684416334 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21121 329.21121 44188.626 44188.626 59.218249 59.218249 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18528 334.18528 44156.711 44156.711 1604.4288 1604.4288 Loop time of 82.7153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.976 hours/ns, 12.090 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.458 | 82.458 | 82.458 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039828 | 0.039828 | 0.039828 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.19786 | 0.19786 | 0.19786 | 0.0 | 0.24 Other | | 0.01977 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314254.0 ave 314254 max 314254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314254 Ave neighs/atom = 78.563500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948507778369, Press = -2.28746135941737 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18528 334.18528 44156.711 44156.711 1604.4288 1604.4288 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66126 325.66126 44201.93 44201.93 281.17084 281.17084 Loop time of 82.6336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.954 hours/ns, 12.102 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.384 | 82.384 | 82.384 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040238 | 0.040238 | 0.040238 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18927 | 0.18927 | 0.18927 | 0.0 | 0.23 Other | | 0.01975 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314280.0 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693859605432, Press = -11.5214088083364 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66126 325.66126 44201.93 44201.93 281.17084 281.17084 14000 -17458.591 -17458.591 -17626.777 -17626.777 325.36615 325.36615 44248.172 44248.172 -2250.8471 -2250.8471 Loop time of 78.6726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.854 hours/ns, 12.711 timesteps/s 88.7% % CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.072 | 82.072 | 82.072 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.20 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313670.0 ave 313670 max 313670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313670 Ave neighs/atom = 78.417500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.424624979011, Press = -2.98649073348822 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.316 -17538.316 -17670.221 -17670.221 255.17892 255.17892 44077.552 44077.552 -569.33017 -569.33017 15000 -17536.265 -17536.265 -17667.153 -17667.153 253.21189 253.21189 44044.544 44044.544 1117.603 1117.603 Loop time of 83.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.256 hours/ns, 11.944 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.453 | 83.453 | 83.453 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039902 | 0.039902 | 0.039902 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.21047 | 0.21047 | 0.21047 | 0.0 | 0.25 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313604.0 ave 313604 max 313604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313604 Ave neighs/atom = 78.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.350956902001, Press = -4.91508207052277 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.265 -17536.265 -17667.153 -17667.153 253.21189 253.21189 44044.544 44044.544 1117.603 1117.603 16000 -17539.633 -17539.633 -17670.707 -17670.707 253.57113 253.57113 44129.338 44129.338 -2828.9148 -2828.9148 Loop time of 83.2325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.120 hours/ns, 12.015 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.962 | 82.962 | 82.962 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040167 | 0.040167 | 0.040167 | 0.0 | 0.05 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.21044 | 0.21044 | 0.21044 | 0.0 | 0.25 Other | | 0.01955 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313702.0 ave 313702 max 313702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313702 Ave neighs/atom = 78.425500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.424787550453, Press = -5.39455974572363 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.633 -17539.633 -17670.707 -17670.707 253.57113 253.57113 44129.338 44129.338 -2828.9148 -2828.9148 17000 -17535.405 -17535.405 -17668.396 -17668.396 257.28021 257.28021 44019.909 44019.909 2016.1853 2016.1853 Loop time of 80.7714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.437 hours/ns, 12.381 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.529 | 80.529 | 80.529 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039925 | 0.039925 | 0.039925 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.18358 | 0.18358 | 0.18358 | 0.0 | 0.23 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313414.0 ave 313414 max 313414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313414 Ave neighs/atom = 78.353500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.574548322291, Press = -0.707674210714231 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.405 -17535.405 -17668.396 -17668.396 257.28021 257.28021 44019.909 44019.909 2016.1853 2016.1853 18000 -17534.362 -17534.362 -17664.087 -17664.087 250.96316 250.96316 44084.452 44084.452 -354.91067 -354.91067 Loop time of 81.6453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.679 hours/ns, 12.248 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.374 | 81.374 | 81.374 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039553 | 0.039553 | 0.039553 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.2127 | 0.2127 | 0.2127 | 0.0 | 0.26 Other | | 0.0195 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313828.0 ave 313828 max 313828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313828 Ave neighs/atom = 78.457000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.664727409689, Press = -5.25856790227365 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.362 -17534.362 -17664.087 -17664.087 250.96316 250.96316 44084.452 44084.452 -354.91067 -354.91067 19000 -17539.174 -17539.174 -17669.828 -17669.828 252.7604 252.7604 44064.355 44064.355 -57.484897 -57.484897 Loop time of 83.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.303 hours/ns, 11.920 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.641 | 83.641 | 83.641 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039323 | 0.039323 | 0.039323 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 0.23 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313708.0 ave 313708 max 313708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313708 Ave neighs/atom = 78.427000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786831660808, Press = -1.82195046735811 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17539.174 -17539.174 -17669.828 -17669.828 252.7604 252.7604 44064.355 44064.355 -57.484897 -57.484897 20000 -17540.34 -17540.34 -17668.497 -17668.497 247.92924 247.92924 44061.455 44061.455 174.37075 174.37075 Loop time of 82.3795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.883 hours/ns, 12.139 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.112 | 82.112 | 82.112 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040493 | 0.040493 | 0.040493 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.20793 | 0.20793 | 0.20793 | 0.0 | 0.25 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313652.0 ave 313652 max 313652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313652 Ave neighs/atom = 78.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814777552824, Press = -2.72909861239865 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17540.34 -17540.34 -17668.497 -17668.497 247.92924 247.92924 44061.455 44061.455 174.37075 174.37075 21000 -17536.775 -17536.775 -17667.062 -17667.062 252.045.56791 44216.404 44216.404 -829.24806 -829.24806 Loop time of 76.6196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.283 hours/ns, 13.051 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.394 | 76.394 | 76.394 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039872 | 0.039872 | 0.039872 | 0.0 | 0.05 Output | 6.45e-05 | 6.45e-05 | 6.45e-05 | 0.0 | 0.00 Modify | 0.16618 | 0.16618 | 0.16618 | 0.0 | 0.22 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627177959339, Press = -2.78752247444089 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56791 335.56791 44216.404 44216.404 -829.24806 -829.24806 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 Loop time of 77.373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.492 hours/ns, 12.924 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.104 | 77.104 | 77.104 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040207 | 0.040207 | 0.040207 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18888 | 0.18888 | 0.18888 | 0.0 | 0.24 Other | | 0.03967 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314220.0 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717514751216, Press = 0.528574163492001 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 Loop time of 76.4177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.227 hours/ns, 13.086 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.165 | 76.165 | 76.165 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040078 | 0.040078 | 0.040078 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.23 Other | | 0.03947 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314130.0 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.532500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836325139637, Press = 0.521839416207925 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 Loop time of 76.0179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.116 hours/ns, 13.155 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.774 | 75.774 | 75.774 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039465 | 0.039465 | 0.039465 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18467 | 0.18467 | 0.18467 | 0.0 | 0.24 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314296.0 ave 314296 max 314296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314296 Ave neighs/atom = 78.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860457467371, Press = -3.83735051531129 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 Loop time of 74.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.671 hours/ns, 13.438 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.169 | 74.169 | 74.169 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039828 | 0.039828 | 0.039828 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.25 Other | | 0.01948 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314258.0 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796287342551, Press = -2.64958131044808 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 Loop time of 78.1215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.700 hours/ns, 12.801 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.844 | 77.844 | 77.844 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039812 | 0.039812 | 0.039812 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20958 | 0.20958 | 0.20958 | 0.0 | 0.27 Other | | 0.02775 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755754045001, Press = -0.368134668002866 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 Loop time of 71.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.913 hours/ns, 13.949 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.462 | 71.462 | 71.462 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16664 | 0.16664 | 0.16664 | 0.0 | 0.23 Other | | 0.01938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314076.0 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723155835579, Press = -0.718656421831904 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 Loop time of 71.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.833 hours/ns, 14.006 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.172 | 71.172 | 71.172 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039786 | 0.039786 | 0.039786 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16735 | 0.16735 | 0.16735 | 0.0 | 0.23 Other | | 0.01965 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786791663192, Press = -1.83312560359024 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 Loop time of 71.2571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.794 hours/ns, 14.034 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.031 | 71.031 | 71.031 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039775 | 0.039775 | 0.039775 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.23 Other | | 0.01956 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802524903271, Press = -1.29900817698473 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 Loop time of 68.6 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.056 hours/ns, 14.577 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.376 | 68.376 | 68.376 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039322 | 0.039322 | 0.039322 | 0.0 | 0.06 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.24 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757856736469, Press = -1.39991914416932 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 Loop time of 68.2853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.968 hours/ns, 14.644 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.062 | 68.062 | 68.062 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039169 | 0.039169 | 0.039169 | 0.0 | 0.06 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 0.24 Other | | 0.01911 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716196054741, Press = -1.23198332832786 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 Loop time of 68.6662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.074 hours/ns, 14.563 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.441 | 68.441 | 68.441 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039593 | 0.039593 | 0.039593 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16631 | 0.16631 | 0.16631 | 0.0 | 0.24 Other | | 0.01951 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314116.0 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725677382483, Press = -1.40203965210642 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 Loop time of 68.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.941 hours/ns, 14.665 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.963 | 67.963 | 67.963 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039255 | 0.039255 | 0.039255 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.24 Other | | 0.0209 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314194.0 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.548500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810301270362, Press = 0.0517493152519613 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 Loop time of 68.0827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.912 hours/ns, 14.688 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.86 | 67.86 | 67.86 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.24 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314120.0 ave 314120 max 314120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314120 Ave neighs/atom = 78.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867148360432, Press = -1.23707369979944 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 Loop time of 68.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.051 hours/ns, 14.580 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.361 | 68.361 | 68.361 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.24 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314372.0 ave 314372 max 314372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314372 Ave neighs/atom = 78.593000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917164360478, Press = -3.52770304564876 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 Loop time of 68.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.052 hours/ns, 14.580 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.365 | 68.365 | 68.365 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039098 | 0.039098 | 0.039098 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.24 Other | | 0.01918 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94666731052, Press = -0.498389488841606 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 Loop time of 68.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.052 hours/ns, 14.580 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.362 | 68.362 | 68.362 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039377 | 0.039377 | 0.039377 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.24 Other | | 0.01932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056.0 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965868332737, Press = -0.285735650359304 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 Loop time of 68.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.023 hours/ns, 14.602 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.258 | 68.258 | 68.258 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039272 | 0.039272 | 0.039272 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.24 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314332.0 ave 314332 max 314332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314332 Ave neighs/atom = 78.583000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984637510266, Press = -1.18313708798381 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 Loop time of 67.6386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.789 hours/ns, 14.784 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.418 | 67.418 | 67.418 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.24 Other | | 0.01896 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314342.0 ave 314342 max 314342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314342 Ave neighs/atom = 78.585500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047660427026, Press = -1.33765370610134 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 Loop time of 69.1039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.881 | 68.881 | 68.881 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03907 | 0.03907 | 0.03907 | 0.0 | 0.06 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.24 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314166.0 ave 314166 max 314166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314166 Ave neighs/atom = 78.541500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096960206117, Press = -0.38228422575948 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 41000 -17458.772 -17458.772 -17629.656 -17629.656 330.58645 330.58645 44143.106 44143.106 1738.0335 1738.0335 Loop time of 69.0083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.169 hours/ns, 14.491 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.785 | 68.785 | 68.785 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.24 Other | | 0.01914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.092090078261, Press = 0.297979080611609 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17458.772 -17458.772 -17629.656 -17629.656 330.58645 330.58645 44143.106 44143.106 1738.0335 1738.0335 42000 -17451.577 -17451.577 -17624.573 -17624.573 334.67251 334.67251 44157.382 44157.382 1752.3713 1752.3713 Loop time of 69.3617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.267 hours/ns, 14.417 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.135 | 69.135 | 69.135 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16572 | 0.16572 | 0.16572 | 0.0 | 0.24 Other | | 0.01982 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314290.0 ave 314290 max 314290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314290 Ave neighs/atom = 78.572500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041867885438, Press = -2.05036113487004 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17451.577 -17451.577 -17624.573 -17624.573 334.67251 334.67251 44157.382 44157.382 1752.3713 1752.3713 43000 -17456.78 -17456.78 -17628.324 -17628.324 331.8625 331.8625 44220.165 44220.165 -1317.2573 -1317.2573 Loop time of 68.8039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.112 hours/ns, 14.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.58 | 68.58 | 68.58 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039166 | 0.039166 | 0.039166 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16558 | 0.16558 | 0.16558 | 0.0 | 0.24 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035077250133, Press = -1.73434261489051 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17456.78 -17456.78 -17628.324 -17628.324 331.8625 331.8625 44220.165 44220.165 -1317.2573 -1317.2573 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 Loop time of 67.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.806 hours/ns, 14.771 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.479 | 67.479 | 67.479 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 0.06 Output | 6.47e-05 | 6.47e-05 | 6.47e-05 | 0.0 | 0.00 Modify | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.24 Other | | 0.02022 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.044104967821, Press = -0.4049953165854 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 Loop time of 66.1154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.365 hours/ns, 15.125 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.897 | 65.897 | 65.897 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038287 | 0.038287 | 0.038287 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.24 Other | | 0.01887 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314190.0 ave 314190 max 314190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314190 Ave neighs/atom = 78.547500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069455895336, Press = -0.841590489817794 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 Loop time of 66.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.134 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.858 | 65.858 | 65.858 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 0.06 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.24 Other | | 0.01885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314288.0 ave 314288 max 314288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314288 Ave neighs/atom = 78.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060808361955, Press = -1.12530744048339 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 Loop time of 66.3612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.434 hours/ns, 15.069 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.143 | 66.143 | 66.143 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.24 Other | | 0.01875 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314354.0 ave 314354 max 314354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314354 Ave neighs/atom = 78.588500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096233873374, Press = -1.13224522919561 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 Loop time of 66.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.364 hours/ns, 15.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.891 | 65.891 | 65.891 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038164 | 0.038164 | 0.038164 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16066 | 0.16066 | 0.16066 | 0.0 | 0.24 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314206.0 ave 314206 max 314206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314206 Ave neighs/atom = 78.551500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122790104662, Press = -0.744830680797369 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 49000 -17455.933 -17455.933 -17627.047 -17627.047 331.03023 331.03023 44176.274 44176.274 616.56111 616.56111 Loop time of 66.1063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.363 hours/ns, 15.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.889 | 65.889 | 65.889 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038105 | 0.038105 | 0.038105 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.24 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314236.0 ave 314236 max 314236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314236 Ave neighs/atom = 78.559000 Neighbor list builds = 0 Dangerous builds = 0 44198.2267321721 LAMMPS calculation completed